benzylN-[(1S)-1-[4-[[5-(dimethylamino)-1-naphthyl]sulfonyl]piperazine-1-carbonyl]-4-(prop-2-enoylamino)butyl]carbamate

Inhibitor information

CovInDB Inhibitor
CI004017
Name
benzylN-[(1S)-1-[4-[[5-(dimethylamino)-1-naphthyl]sulfonyl]piperazine-1-carbonyl]-4-(prop-2-enoylamino)butyl]carbamate
Molecular Formula
C32H39N5O6S
Molecular Weight
621.26 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
benzylN-[(1S)-1-[4-[[5-(dimethylamino)-1-naphthyl]sulfonyl]piperazine-1-carbonyl]-4-(prop-2-enoylamino)butyl]carbamate
InChI
InChI=1S/C32H39N5O6S/c1-4-30(38)33-18-10-15-27(34-32(40)43-23-24-11-6-5-7-12-24)31(39)36-19-21-37(22-20-36)44(41,42)29-17-9-13-25-26(29)14-8-16-28(25)35(2)3/h4-9,11-14,16-17,27H,1,10,15,18-23H2,2-3H3,(H,33,38)(H,34,40)/t27-/m0/s1
InChI Key
MGDFIQDKDZNGBA-MHZLTWQESA-N
Canonical SMILES
C=CC(=O)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

621.26 g/mol

Computed by RDKit

logP

3.04

Computed by ALOGPS

logS

-4.73

Computed by ALOGPS

Heavy Atom Count

44

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

12

Computed by RDKit

Topological Polar Surface Area

128.36 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

  Download

ZC1624089

Similarity Score: 0.52

ZC483754

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.